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NCID-ZINC01663279

 MMsINC code: MMs02299763
Type: Neutral
Formula: C20H22ClN4O4S2+
SMILES:   Clc1cc(S)c(S(=O)(=O)N/C(/[n+]2ccc(N(C)C)cc2)=C(/C#N)\C(OCC)=
O)cc1C
InChI:   InChI=1/C20H21ClN4O4S2/c1-5-29-20(26)15(12-22)19(25-8-6-14(7-9-25)24(3)4)23-31(27,28)18-10-13(2)16(21)11-17(18)30/h6-11H,5H2,1-4H3,(H-,23,26,30)/p+1

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Potential Energy
Epot(MMFF94)=114.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.005 g/mol  logS: -5.2185  SlogP: 2.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169514  Sterimol/B1: 3.53226  Sterimol/B2: 5.95356  Sterimol/B3: 6.04749
  Sterimol/B4: 7.63979  Sterimol/L: 15.4949 
 
 Surface and Volume Properties
  Accessible surface: 674.764  Positive charged surface: 391.819  Negative charged surface: 282.946  Volume: 412.625
  Hydrophobic surface: 462.222  Hydrophilic surface: 212.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.